8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C25H20N2 — CID 58979966

IUPAC8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cccnc3-c3ncccc32)cc1
InChIInChI=1S/C25H20N2/c1-17-7-11-19(12-8-17)25(20-13-9-18(2)10-14-20)21-5-3-15-26-23(21)24-22(25)6-4-16-27-24/h3-16H,1-2H3
InChIKeyKTOSMIQLFRBEBM-UHFFFAOYSA-N
MW348.45 g/mol
LogP5.46
Rot. Bonds2

About 8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 58979966) has the molecular formula C25H20N2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID58979966
Molecular FormulaC25H20N2
Molecular Weight348.45 g/mol
Exact Mass348.16
IUPAC Name8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cccnc3-c3ncccc32)cc1
InChIInChI=1S/C25H20N2/c1-17-7-11-19(12-8-17)25(20-13-9-18(2)10-14-20)21-5-3-15-26-23(21)24-22(25)6-4-16-27-24/h3-16H,1-2H3
InChIKeyKTOSMIQLFRBEBM-UHFFFAOYSA-N
XLogP5.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 58979966) is 8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1ccc(C2(c3ccc(C)cc3)c3cccnc3-c3ncccc32)cc1.
What is the InChIKey of 8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is KTOSMIQLFRBEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2/c1-17-7-11-19(12-8-17)25(20-13-9-18(2)10-14-20)21-5-3-15-26-23(21)24-22(25)6-4-16-27-24/h3-16H,1-2H3.
What are the key properties of 8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 348.45 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 58979966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).